4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione

C14H7Br2NO3S — CID 62025188

IUPAC4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2c(Br)cccc21)c1ccc(Br)s1
InChIInChI=1S/C14H7Br2NO3S/c15-7-2-1-3-8-12(7)13(19)14(20)17(8)6-9(18)10-4-5-11(16)21-10/h1-5H,6H2
InChIKeyOHBXWVCGQBJMHK-UHFFFAOYSA-N
MW429.09 g/mol
LogP3.69
Rot. Bonds3

About 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione

4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione (PubChem CID 62025188) has the molecular formula C14H7Br2NO3S and a molecular weight of 429.09 g/mol. Its IUPAC name is 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione.

Molecular Properties

Compound Name4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione
PubChem CID62025188
Molecular FormulaC14H7Br2NO3S
Molecular Weight429.09 g/mol
Exact Mass426.85
IUPAC Name4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione
SMILESO=C(CN1C(=O)C(=O)c2c(Br)cccc21)c1ccc(Br)s1
InChIInChI=1S/C14H7Br2NO3S/c15-7-2-1-3-8-12(7)13(19)14(20)17(8)6-9(18)10-4-5-11(16)21-10/h1-5H,6H2
InChIKeyOHBXWVCGQBJMHK-UHFFFAOYSA-N
XLogP3.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.09
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione?
The IUPAC name of 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione (CID 62025188) is 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione.
What is the SMILES notation for 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione?
The canonical SMILES for 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione is O=C(CN1C(=O)C(=O)c2c(Br)cccc21)c1ccc(Br)s1.
What is the InChIKey of 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione?
The InChIKey is OHBXWVCGQBJMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2NO3S/c15-7-2-1-3-8-12(7)13(19)14(20)17(8)6-9(18)10-4-5-11(16)21-10/h1-5H,6H2.
What are the key properties of 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione?
4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione has a molecular weight of 429.09 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(5-bromothiophen-2-yl)-2-oxoethyl]indole-2,3-dione is sourced from PubChem (CID 62025188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).